2-(2,3-dioxoaziridin-1-yl)acetic acid

C4H3NO4 — CID 10307860

IUPAC2-(2,3-dioxoaziridin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c1=O
InChIInChI=1S/C4H3NO4/c6-2(7)1-5-3(8)4(5)9/h1H2,(H,6,7)
InChIKeyGHPGVCHKQHZMPS-UHFFFAOYSA-N
MW129.07 g/mol
LogP-1.83
Rot. Bonds2

About 2-(2,3-dioxoaziridin-1-yl)acetic acid

2-(2,3-dioxoaziridin-1-yl)acetic acid (PubChem CID 10307860) has the molecular formula C4H3NO4 and a molecular weight of 129.07 g/mol. Its IUPAC name is 2-(2,3-dioxoaziridin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dioxoaziridin-1-yl)acetic acid
PubChem CID10307860
Molecular FormulaC4H3NO4
Molecular Weight129.07 g/mol
Exact Mass129.01
IUPAC Name2-(2,3-dioxoaziridin-1-yl)acetic acid
SMILESO=C(O)Cn1c(=O)c1=O
InChIInChI=1S/C4H3NO4/c6-2(7)1-5-3(8)4(5)9/h1H2,(H,6,7)
InChIKeyGHPGVCHKQHZMPS-UHFFFAOYSA-N
XLogP-1.83
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.07
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxoaziridin-1-yl)acetic acid?
The IUPAC name of 2-(2,3-dioxoaziridin-1-yl)acetic acid (CID 10307860) is 2-(2,3-dioxoaziridin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dioxoaziridin-1-yl)acetic acid?
The canonical SMILES for 2-(2,3-dioxoaziridin-1-yl)acetic acid is O=C(O)Cn1c(=O)c1=O.
What is the InChIKey of 2-(2,3-dioxoaziridin-1-yl)acetic acid?
The InChIKey is GHPGVCHKQHZMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO4/c6-2(7)1-5-3(8)4(5)9/h1H2,(H,6,7).
What are the key properties of 2-(2,3-dioxoaziridin-1-yl)acetic acid?
2-(2,3-dioxoaziridin-1-yl)acetic acid has a molecular weight of 129.07 g/mol, XLogP of -1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxoaziridin-1-yl)acetic acid is sourced from PubChem (CID 10307860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).